Molecule

ID:108583

General Information
Structure
MolImage
Molecular Formula
C₅H₁₂N₆O₆S
Molecular Mass
284.25038
Exact Mass
284.05390313
Charge
0
InChI
InChI=1S/C5H6N6.H2O4S.2H2O/c6-3-2-4(9-1-8-2)11-5(7)10-3;1-5(2,3)4;;/h1H,(H5,6,7,8,9,10,11);(H2,1,2,3,4);2*1H2
InChIKey
MVWAMOIPHRXJMU-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.Nc1nc(N)c2c(n1)nc[nH]2.O.O
Isomeric Smiles
O.O.OS(=O)(=O)O.Nc1nc(N)c2[nH]cnc2n1
Calculated Properties
JChem
Acid pKa
11.836856
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.98659235
LogD (pH = 7.4)
-0.7281911
Log P
-0.72361016
Molar Refractivity
42.8659
Polarizability
14.515074
Polar Surface Area
106.5
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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